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利用太赫兹时域光谱和低频拉曼光谱仪研究了丙氨酸晶体在0.2-2.6THz范围内的太赫兹吸收和拉曼散射光谱.研究表明:在该低频范围有四个振动模式,其中两个只具有拉曼活性,其余两个同时具有红外和拉曼活性.基于B3LYP杂化密度泛函的自洽场晶体轨道法对丙氨酸周期性结构进行了理论研究和光谱计算.通过比较实验和理论结果,指认了实验光谱特征峰所属的不可约表示.通过理论计算得到的图形,得出在此低频范围的振动模式主要包含分子间氢键的扭转和摇摆运动.
The terahertz absorption and Raman scattering spectra of alanine crystals in the range of 0.2-2.6 THz have been studied by means of terahertz time-domain spectroscopy and low frequency Raman spectroscopy. Studies have shown that there are four modes of vibration in the low frequency range, of which two Only the Raman activity, the other two have both infrared and Raman activity.The periodic structure of alanine was studied theoretically and spectroscopically based on the B3LYP hybrid density functional theory self-consistent field crystal orbitals method.Through the comparison experiment and The theoretical result indicates the irreducible representation of the characteristic peak of the experimental spectrum, which shows that the vibrational modes in this low frequency range mainly include the twisting and swaying motion of intermolecular hydrogen bonds.